Entering Link 1 = C:\G09W\l1.exe PID= 3696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=250MB %chk=H:\3rd year\Comp labs\Module 3\Cope\part F.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.56003 1.07092 -0.38993 C 2.72979 1.14585 0.20859 H 1.17764 1.92558 -0.92199 H 3.1442 0.31433 0.74867 H 3.32393 2.03936 0.18179 C 0.66285 -0.14219 -0.37865 C -0.66285 0.14219 0.37865 H 1.17365 -0.97658 0.08989 H 0.41941 -0.4331 -1.39574 H -0.41941 0.4331 1.39574 H -1.17365 0.97658 -0.08989 C -1.56003 -1.07092 0.38993 C -2.72979 -1.14585 -0.20859 H -1.17764 -1.92558 0.92199 H -3.32393 -2.03936 -0.18179 H -3.1442 -0.31433 -0.74867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.553 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.0855 estimate D2E/DX2 ! ! R9 R(7,10) 1.0855 estimate D2E/DX2 ! ! R10 R(7,11) 1.0847 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6749 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8098 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5071 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8191 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8717 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3089 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3461 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9787 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.987 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.402 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3319 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7079 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.3319 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.402 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3461 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7079 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.987 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9787 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8098 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5071 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6749 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8717 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8191 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3089 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.984 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -0.1816 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 1.102 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.0956 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 114.6324 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -6.8059 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -125.2701 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -64.3221 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 174.2396 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 55.7753 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.9295 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.2263 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8441 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.2263 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8441 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.9295 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -114.6324 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 64.3221 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 125.2701 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -55.7753 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 6.8059 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -174.2396 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.0956 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -1.102 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1816 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560025 1.070916 -0.389926 2 6 0 2.729787 1.145850 0.208591 3 1 0 1.177640 1.925581 -0.921991 4 1 0 3.144205 0.314328 0.748670 5 1 0 3.323926 2.039361 0.181785 6 6 0 0.662853 -0.142185 -0.378647 7 6 0 -0.662853 0.142185 0.378647 8 1 0 1.173650 -0.976582 0.089893 9 1 0 0.419411 -0.433101 -1.395738 10 1 0 -0.419411 0.433101 1.395738 11 1 0 -1.173650 0.976582 -0.089893 12 6 0 -1.560025 -1.070916 0.389926 13 6 0 -2.729787 -1.145850 -0.208591 14 1 0 -1.177640 -1.925581 0.921991 15 1 0 -3.323926 -2.039361 -0.181785 16 1 0 -3.144205 -0.314328 -0.748670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316123 0.000000 3 H 1.076923 2.072524 0.000000 4 H 2.092475 1.074642 3.042141 0.000000 5 H 2.091910 1.073351 2.416156 1.824664 0.000000 6 C 1.508860 2.505214 2.199064 2.763396 3.486336 7 C 2.528721 3.542071 2.873948 3.828869 4.419552 8 H 2.138167 2.634458 3.073512 2.446124 3.705137 9 H 2.138861 3.225646 2.522445 3.547060 4.127694 10 H 2.741089 3.440171 3.185896 3.623833 4.250450 11 H 2.751708 3.918490 2.668623 4.448105 4.629417 12 C 3.863978 4.832124 4.265552 4.917050 5.793973 13 C 4.832124 5.935729 5.021017 6.127989 6.851672 14 H 4.265552 5.021017 4.876378 4.870891 6.044234 15 H 5.793973 6.851672 6.044234 6.945669 7.807823 16 H 4.917050 6.127989 4.870891 6.494716 6.945669 6 7 8 9 10 6 C 0.000000 7 C 1.553015 0.000000 8 H 1.084740 2.169738 0.000000 9 H 1.085528 2.156546 1.752526 0.000000 10 H 2.156546 1.085528 2.496053 3.040767 0.000000 11 H 2.169738 1.084740 3.058920 2.496053 1.752526 12 C 2.528721 1.508860 2.751708 2.741089 2.138861 13 C 3.542071 2.505214 3.918490 3.440171 3.225646 14 H 2.873948 2.199064 2.668623 3.185896 2.522445 15 H 4.419552 3.486336 4.629417 4.250450 4.127694 16 H 3.828869 2.763396 4.448105 3.623833 3.547060 11 12 13 14 15 11 H 0.000000 12 C 2.138167 0.000000 13 C 2.634458 1.316123 0.000000 14 H 3.073512 1.076923 2.072524 0.000000 15 H 3.705137 2.091910 1.073351 2.416156 0.000000 16 H 2.446124 2.092475 1.074642 3.042141 1.824664 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560025 1.070916 -0.389926 2 6 0 2.729787 1.145850 0.208591 3 1 0 1.177640 1.925581 -0.921991 4 1 0 3.144205 0.314328 0.748670 5 1 0 3.323926 2.039361 0.181785 6 6 0 0.662853 -0.142185 -0.378647 7 6 0 -0.662853 0.142185 0.378647 8 1 0 1.173650 -0.976582 0.089893 9 1 0 0.419411 -0.433101 -1.395738 10 1 0 -0.419411 0.433101 1.395738 11 1 0 -1.173650 0.976582 -0.089893 12 6 0 -1.560025 -1.070916 0.389926 13 6 0 -2.729787 -1.145850 -0.208591 14 1 0 -1.177640 -1.925581 0.921991 15 1 0 -3.323926 -2.039361 -0.181785 16 1 0 -3.144205 -0.314328 -0.748670 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9009523 1.3639503 1.3467568 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0967038673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609542112 A.U. after 13 cycles Convg = 0.5100D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77126 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40210 -0.40157 -0.38034 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32617 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02331 0.03339 0.11078 0.11819 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16315 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24093 0.29675 0.31580 Alpha virt. eigenvalues -- 0.37757 0.38182 0.48662 0.50988 0.53038 Alpha virt. eigenvalues -- 0.53213 0.54911 0.58114 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65289 0.67154 0.68472 0.69645 0.70102 Alpha virt. eigenvalues -- 0.75213 0.76904 0.79557 0.84321 0.85746 Alpha virt. eigenvalues -- 0.87448 0.88795 0.90953 0.91333 0.94483 Alpha virt. eigenvalues -- 0.94564 0.96764 0.97903 1.00200 1.11374 Alpha virt. eigenvalues -- 1.18443 1.19745 1.31241 1.32497 1.34813 Alpha virt. eigenvalues -- 1.37442 1.47140 1.49151 1.60021 1.61908 Alpha virt. eigenvalues -- 1.68265 1.71869 1.75972 1.84552 1.91064 Alpha virt. eigenvalues -- 1.92668 1.95277 2.00608 2.00711 2.02944 Alpha virt. eigenvalues -- 2.10831 2.14554 2.21391 2.25224 2.26402 Alpha virt. eigenvalues -- 2.37037 2.38053 2.43406 2.47893 2.51589 Alpha virt. eigenvalues -- 2.61160 2.64072 2.79174 2.80642 2.87310 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14384 4.19006 4.33375 Alpha virt. eigenvalues -- 4.40028 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758208 0.696103 0.368955 -0.035496 -0.024942 0.389238 2 C 0.696103 4.993736 -0.049106 0.370523 0.366701 -0.032581 3 H 0.368955 -0.049106 0.610589 0.006653 -0.008986 -0.057381 4 H -0.035496 0.370523 0.006653 0.575966 -0.045753 -0.013610 5 H -0.024942 0.366701 -0.008986 -0.045753 0.570554 0.005339 6 C 0.389238 -0.032581 -0.057381 -0.013610 0.005339 5.051783 7 C -0.043206 -0.002439 -0.001887 0.000233 -0.000113 0.355105 8 H -0.037312 -0.007223 0.005549 0.007238 0.000047 0.369309 9 H -0.031299 0.001493 -0.002384 0.000174 -0.000224 0.364661 10 H 0.000369 0.002035 -0.000184 0.000101 -0.000066 -0.043138 11 H -0.002155 0.000078 0.003952 0.000025 0.000005 -0.038301 12 C 0.004242 -0.000024 0.000007 -0.000013 0.000002 -0.043206 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 -0.002439 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 -0.001887 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.043206 -0.037312 -0.031299 0.000369 -0.002155 0.004242 2 C -0.002439 -0.007223 0.001493 0.002035 0.000078 -0.000024 3 H -0.001887 0.005549 -0.002384 -0.000184 0.003952 0.000007 4 H 0.000233 0.007238 0.000174 0.000101 0.000025 -0.000013 5 H -0.000113 0.000047 -0.000224 -0.000066 0.000005 0.000002 6 C 0.355105 0.369309 0.364661 -0.043138 -0.038301 -0.043206 7 C 5.051783 -0.038301 -0.043138 0.364661 0.369309 0.389238 8 H -0.038301 0.594843 -0.035793 -0.004714 0.005536 -0.002155 9 H -0.043138 -0.035793 0.592118 0.006385 -0.004714 0.000369 10 H 0.364661 -0.004714 0.006385 0.592118 -0.035793 -0.031299 11 H 0.369309 0.005536 -0.004714 -0.035793 0.594843 -0.037312 12 C 0.389238 -0.002155 0.000369 -0.031299 -0.037312 4.758208 13 C -0.032581 0.000078 0.002035 0.001493 -0.007223 0.696103 14 H -0.057381 0.003952 -0.000184 -0.002384 0.005549 0.368955 15 H 0.005339 0.000005 -0.000066 -0.000224 0.000047 -0.024942 16 H -0.013610 0.000025 0.000101 0.000174 0.007238 -0.035496 13 14 15 16 1 C -0.000024 0.000007 0.000002 -0.000013 2 C -0.000002 0.000001 0.000000 0.000000 3 H 0.000001 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002439 -0.001887 -0.000113 0.000233 7 C -0.032581 -0.057381 0.005339 -0.013610 8 H 0.000078 0.003952 0.000005 0.000025 9 H 0.002035 -0.000184 -0.000066 0.000101 10 H 0.001493 -0.002384 -0.000224 0.000174 11 H -0.007223 0.005549 0.000047 0.007238 12 C 0.696103 0.368955 -0.024942 -0.035496 13 C 4.993736 -0.049106 0.366701 0.370523 14 H -0.049106 0.610589 -0.008986 0.006653 15 H 0.366701 -0.008986 0.570554 -0.045753 16 H 0.370523 0.006653 -0.045753 0.575966 Mulliken atomic charges: 1 1 C -0.042680 2 C -0.339295 3 H 0.124215 4 H 0.133958 5 H 0.137434 6 C -0.303014 7 C -0.303014 8 H 0.138915 9 H 0.150465 10 H 0.150465 11 H 0.138915 12 C -0.042680 13 C -0.339295 14 H 0.124215 15 H 0.137434 16 H 0.133958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081536 2 C -0.067903 6 C -0.013633 7 C -0.013633 12 C 0.081536 13 C -0.067903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6888 YY= -36.7400 ZZ= -38.9639 XY= -0.0981 XZ= 1.8084 YZ= -1.5478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5579 YY= 1.3909 ZZ= -0.8330 XY= -0.0981 XZ= 1.8084 YZ= -1.5478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.3865 YYYY= -260.4542 ZZZZ= -90.5261 XXXY= -169.0621 XXXZ= 31.0311 YYYX= -169.7438 YYYZ= -1.1210 ZZZX= 2.7013 ZZZY= 5.7577 XXYY= -176.3797 XXZZ= -173.2152 YYZZ= -62.1514 XXYZ= 2.7764 YYXZ= -2.3337 ZZXY= -66.5461 N-N= 2.130967038673D+02 E-N=-9.683941487485D+02 KE= 2.325015041104D+02 Symmetry AG KE= 1.178145929833D+02 Symmetry AU KE= 1.146869111271D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015196469 -0.012508169 -0.005250975 2 6 0.010564547 0.001977459 0.004821028 3 1 -0.003490432 0.008350399 -0.004830745 4 1 0.003836003 -0.007808893 0.004960382 5 1 0.005691423 0.008303572 -0.000080323 6 6 -0.002477672 0.013824559 0.006605858 7 6 0.002477672 -0.013824559 -0.006605858 8 1 0.004194503 -0.006596996 0.002824122 9 1 -0.001777615 -0.003047686 -0.007767402 10 1 0.001777615 0.003047686 0.007767402 11 1 -0.004194503 0.006596996 -0.002824122 12 6 0.015196469 0.012508169 0.005250975 13 6 -0.010564547 -0.001977459 -0.004821028 14 1 0.003490432 -0.008350399 0.004830745 15 1 -0.005691423 -0.008303572 0.000080323 16 1 -0.003836003 0.007808893 -0.004960382 ------------------------------------------------------------------- Cartesian Forces: Max 0.015196469 RMS 0.007197751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022408888 RMS 0.005336577 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27396 0.31465 0.31465 Eigenvalues --- 0.35335 0.35335 0.35428 0.35428 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36810 0.36810 Eigenvalues --- 0.62907 0.629071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26915393D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353289 RMS(Int)= 0.00008527 Iteration 2 RMS(Cart)= 0.00008759 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001707 ClnCor: largest displacement from symmetrization is 6.55D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48711 0.02241 0.00000 0.03538 0.03538 2.52249 R2 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R3 2.85133 -0.00051 0.00000 -0.00160 -0.00160 2.84973 R4 2.03078 0.01001 0.00000 0.02701 0.02701 2.05779 R5 2.02834 0.01007 0.00000 0.02703 0.02703 2.05537 R6 2.93477 0.00006 0.00000 0.00021 0.00021 2.93498 R7 2.04986 0.00827 0.00000 0.02306 0.02306 2.07292 R8 2.05135 0.00849 0.00000 0.02375 0.02375 2.07510 R9 2.05135 0.00849 0.00000 0.02375 0.02375 2.07510 R10 2.04986 0.00827 0.00000 0.02306 0.02306 2.07292 R11 2.85133 -0.00051 0.00000 -0.00160 -0.00160 2.84973 R12 2.48711 0.02241 0.00000 0.03538 0.03538 2.52249 R13 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R14 2.02834 0.01007 0.00000 0.02703 0.02703 2.05537 R15 2.03078 0.01001 0.00000 0.02701 0.02701 2.05779 A1 2.08872 -0.00109 0.00000 -0.00535 -0.00535 2.08337 A2 2.17834 0.00159 0.00000 0.00709 0.00709 2.18544 A3 2.01598 -0.00051 0.00000 -0.00179 -0.00179 2.01419 A4 2.12614 -0.00024 0.00000 -0.00144 -0.00144 2.12471 A5 2.12706 0.00033 0.00000 0.00202 0.00202 2.12908 A6 2.02997 -0.00010 0.00000 -0.00058 -0.00058 2.02939 A7 1.94336 0.00301 0.00000 0.01615 0.01611 1.95947 A8 1.91949 -0.00118 0.00000 -0.00414 -0.00421 1.91528 A9 1.91963 -0.00056 0.00000 -0.00078 -0.00079 1.91885 A10 1.90943 -0.00024 0.00000 0.00238 0.00235 1.91178 A11 1.89075 -0.00105 0.00000 -0.00486 -0.00487 1.88588 A12 1.87986 -0.00007 0.00000 -0.00958 -0.00960 1.87026 A13 1.89075 -0.00105 0.00000 -0.00486 -0.00487 1.88588 A14 1.90943 -0.00024 0.00000 0.00238 0.00235 1.91178 A15 1.94336 0.00301 0.00000 0.01615 0.01611 1.95947 A16 1.87986 -0.00007 0.00000 -0.00958 -0.00960 1.87026 A17 1.91963 -0.00056 0.00000 -0.00078 -0.00079 1.91885 A18 1.91949 -0.00118 0.00000 -0.00414 -0.00421 1.91528 A19 2.17834 0.00159 0.00000 0.00709 0.00709 2.18544 A20 2.01598 -0.00051 0.00000 -0.00179 -0.00179 2.01419 A21 2.08872 -0.00109 0.00000 -0.00535 -0.00535 2.08337 A22 2.12706 0.00033 0.00000 0.00202 0.00202 2.12908 A23 2.12614 -0.00024 0.00000 -0.00144 -0.00144 2.12471 A24 2.02997 -0.00010 0.00000 -0.00058 -0.00058 2.02939 D1 -3.14131 0.00003 0.00000 0.00022 0.00023 -3.14109 D2 -0.00317 0.00003 0.00000 0.00022 0.00022 -0.00295 D3 0.01923 0.00009 0.00000 0.00302 0.00302 0.02226 D4 -3.12581 0.00009 0.00000 0.00302 0.00302 -3.12279 D5 2.00071 0.00029 0.00000 0.01145 0.01144 2.01215 D6 -0.11878 -0.00060 0.00000 0.00053 0.00054 -0.11825 D7 -2.18638 0.00055 0.00000 0.01529 0.01529 -2.17108 D8 -1.12263 0.00035 0.00000 0.01419 0.01418 -1.10846 D9 3.04105 -0.00054 0.00000 0.00327 0.00328 3.04433 D10 0.97346 0.00061 0.00000 0.01803 0.01803 0.99150 D11 -1.02851 0.00048 0.00000 0.00589 0.00587 -1.02264 D12 1.01624 -0.00033 0.00000 -0.00700 -0.00704 1.00920 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09684 0.00081 0.00000 0.01289 0.01291 1.10974 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01624 0.00033 0.00000 0.00700 0.00704 -1.00920 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09684 -0.00081 0.00000 -0.01289 -0.01291 -1.10974 D19 1.02851 -0.00048 0.00000 -0.00589 -0.00587 1.02264 D20 -2.00071 -0.00029 0.00000 -0.01145 -0.01144 -2.01215 D21 1.12263 -0.00035 0.00000 -0.01419 -0.01418 1.10846 D22 2.18638 -0.00055 0.00000 -0.01529 -0.01529 2.17108 D23 -0.97346 -0.00061 0.00000 -0.01803 -0.01803 -0.99150 D24 0.11878 0.00060 0.00000 -0.00053 -0.00054 0.11825 D25 -3.04105 0.00054 0.00000 -0.00327 -0.00328 -3.04433 D26 3.12581 -0.00009 0.00000 -0.00302 -0.00302 3.12279 D27 -0.01923 -0.00009 0.00000 -0.00302 -0.00302 -0.02226 D28 0.00317 -0.00003 0.00000 -0.00022 -0.00022 0.00295 D29 3.14131 -0.00003 0.00000 -0.00022 -0.00023 3.14109 Item Value Threshold Converged? Maximum Force 0.022409 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.077635 0.001800 NO RMS Displacement 0.023499 0.001200 NO Predicted change in Energy=-2.161366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568698 1.073948 -0.387997 2 6 0 2.759410 1.154257 0.209975 3 1 0 1.178727 1.941859 -0.923160 4 1 0 3.185288 0.312351 0.753664 5 1 0 3.359514 2.060865 0.179435 6 6 0 0.667707 -0.135217 -0.372737 7 6 0 -0.667707 0.135217 0.372737 8 1 0 1.187091 -0.978281 0.099247 9 1 0 0.428323 -0.436909 -1.401081 10 1 0 -0.428323 0.436909 1.401081 11 1 0 -1.187091 0.978281 -0.099247 12 6 0 -1.568698 -1.073948 0.387997 13 6 0 -2.759410 -1.154257 -0.209975 14 1 0 -1.178727 -1.941859 0.923160 15 1 0 -3.359514 -2.060865 -0.179435 16 1 0 -3.185288 -0.312351 -0.753664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334847 0.000000 3 H 1.091671 2.098301 0.000000 4 H 2.120562 1.088933 3.081123 0.000000 5 H 2.122029 1.087656 2.446571 1.848620 0.000000 6 C 1.508011 2.525375 2.208699 2.794156 3.517598 7 C 2.541936 3.579115 2.890090 3.875829 4.468108 8 H 2.143519 2.651823 3.093962 2.467140 3.736611 9 H 2.146971 3.249812 2.539695 3.578431 4.162786 10 H 2.755850 3.477781 3.201496 3.673260 4.298529 11 H 2.772526 3.962506 2.684103 4.504288 4.682015 12 C 3.880577 4.871254 4.285157 4.965472 5.844469 13 C 4.871254 5.996914 5.059990 6.198304 6.923141 14 H 4.285157 5.059990 4.904054 4.914755 6.096766 15 H 5.844469 6.923141 6.096766 7.024048 7.890677 16 H 4.965472 6.198304 4.914755 6.576208 7.024048 6 7 8 9 10 6 C 0.000000 7 C 1.553124 0.000000 8 H 1.096944 2.180584 0.000000 9 H 1.098095 2.162184 1.766294 0.000000 10 H 2.162184 1.098095 2.511393 3.057696 0.000000 11 H 2.180584 1.096944 3.082900 2.511393 1.766294 12 C 2.541936 1.508011 2.772526 2.755850 2.146971 13 C 3.579115 2.525375 3.962506 3.477781 3.249812 14 H 2.890090 2.208699 2.684103 3.201496 2.539695 15 H 4.468108 3.517598 4.682015 4.298529 4.162786 16 H 3.875829 2.794156 4.504288 3.673260 3.578431 11 12 13 14 15 11 H 0.000000 12 C 2.143519 0.000000 13 C 2.651823 1.334847 0.000000 14 H 3.093962 1.091671 2.098301 0.000000 15 H 3.736611 2.122029 1.087656 2.446571 0.000000 16 H 2.467140 2.120562 1.088933 3.081123 1.848620 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568698 1.073948 -0.387997 2 6 0 2.759410 1.154257 0.209975 3 1 0 1.178727 1.941859 -0.923160 4 1 0 3.185288 0.312351 0.753664 5 1 0 3.359514 2.060865 0.179435 6 6 0 0.667707 -0.135217 -0.372737 7 6 0 -0.667707 0.135217 0.372737 8 1 0 1.187091 -0.978281 0.099247 9 1 0 0.428323 -0.436909 -1.401081 10 1 0 -0.428323 0.436909 1.401081 11 1 0 -1.187091 0.978281 -0.099247 12 6 0 -1.568698 -1.073948 0.387997 13 6 0 -2.759410 -1.154257 -0.209975 14 1 0 -1.178727 -1.941859 0.923160 15 1 0 -3.359514 -2.060865 -0.179435 16 1 0 -3.185288 -0.312351 -0.753664 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8589741 1.3409425 1.3228699 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4200775633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611607249 A.U. after 11 cycles Convg = 0.5693D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119621 -0.001959464 0.000598511 2 6 -0.000802266 0.000406029 -0.000683622 3 1 0.000528600 0.000445719 0.000319364 4 1 -0.000409609 0.000059699 -0.000177121 5 1 -0.000427949 -0.000339092 -0.000287653 6 6 -0.000307786 0.003121270 0.001705039 7 6 0.000307786 -0.003121270 -0.001705039 8 1 0.000070084 -0.000587859 -0.000101568 9 1 0.000299576 -0.000540137 -0.000527534 10 1 -0.000299576 0.000540137 0.000527534 11 1 -0.000070084 0.000587859 0.000101568 12 6 0.000119621 0.001959464 -0.000598511 13 6 0.000802266 -0.000406029 0.000683622 14 1 -0.000528600 -0.000445719 -0.000319364 15 1 0.000427949 0.000339092 0.000287653 16 1 0.000409609 -0.000059699 0.000177121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121270 RMS 0.000922323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001968958 RMS 0.000579636 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3530D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.35D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05362 0.05418 0.09240 0.09251 Eigenvalues --- 0.12786 0.12803 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21835 0.21955 Eigenvalues --- 0.22001 0.22004 0.27301 0.30868 0.31465 Eigenvalues --- 0.34869 0.35335 0.35396 0.35428 0.36369 Eigenvalues --- 0.36373 0.36649 0.36701 0.36810 0.37727 Eigenvalues --- 0.62907 0.670981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.78562110D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01829. Iteration 1 RMS(Cart)= 0.00883689 RMS(Int)= 0.00003392 Iteration 2 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 2.19D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52249 -0.00197 -0.00065 -0.00171 -0.00235 2.52014 R2 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06354 R3 2.84973 -0.00184 0.00003 -0.00581 -0.00578 2.84395 R4 2.05779 -0.00030 -0.00049 0.00025 -0.00025 2.05754 R5 2.05537 -0.00051 -0.00049 -0.00032 -0.00082 2.05455 R6 2.93498 -0.00152 0.00000 -0.00545 -0.00546 2.92952 R7 2.07292 0.00044 -0.00042 0.00210 0.00168 2.07460 R8 2.07510 0.00058 -0.00043 0.00251 0.00208 2.07718 R9 2.07510 0.00058 -0.00043 0.00251 0.00208 2.07718 R10 2.07292 0.00044 -0.00042 0.00210 0.00168 2.07460 R11 2.84973 -0.00184 0.00003 -0.00581 -0.00578 2.84395 R12 2.52249 -0.00197 -0.00065 -0.00171 -0.00235 2.52014 R13 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06354 R14 2.05537 -0.00051 -0.00049 -0.00032 -0.00082 2.05455 R15 2.05779 -0.00030 -0.00049 0.00025 -0.00025 2.05754 A1 2.08337 -0.00077 0.00010 -0.00488 -0.00478 2.07859 A2 2.18544 0.00001 -0.00013 0.00033 0.00019 2.18563 A3 2.01419 0.00076 0.00003 0.00461 0.00464 2.01883 A4 2.12471 -0.00025 0.00003 -0.00160 -0.00157 2.12313 A5 2.12908 -0.00019 -0.00004 -0.00109 -0.00113 2.12796 A6 2.02939 0.00044 0.00001 0.00268 0.00269 2.03208 A7 1.95947 0.00037 -0.00029 0.00338 0.00308 1.96255 A8 1.91528 0.00003 0.00008 0.00117 0.00125 1.91653 A9 1.91885 -0.00021 0.00001 -0.00116 -0.00115 1.91770 A10 1.91178 -0.00009 -0.00004 0.00035 0.00030 1.91208 A11 1.88588 0.00012 0.00009 0.00118 0.00127 1.88715 A12 1.87026 -0.00024 0.00018 -0.00535 -0.00518 1.86508 A13 1.88588 0.00012 0.00009 0.00118 0.00127 1.88715 A14 1.91178 -0.00009 -0.00004 0.00035 0.00030 1.91208 A15 1.95947 0.00037 -0.00029 0.00338 0.00308 1.96255 A16 1.87026 -0.00024 0.00018 -0.00535 -0.00518 1.86508 A17 1.91885 -0.00021 0.00001 -0.00116 -0.00115 1.91770 A18 1.91528 0.00003 0.00008 0.00117 0.00125 1.91653 A19 2.18544 0.00001 -0.00013 0.00033 0.00019 2.18563 A20 2.01419 0.00076 0.00003 0.00461 0.00464 2.01883 A21 2.08337 -0.00077 0.00010 -0.00488 -0.00478 2.07859 A22 2.12908 -0.00019 -0.00004 -0.00109 -0.00113 2.12796 A23 2.12471 -0.00025 0.00003 -0.00160 -0.00157 2.12313 A24 2.02939 0.00044 0.00001 0.00268 0.00269 2.03208 D1 -3.14109 -0.00001 0.00000 0.00043 0.00042 -3.14067 D2 -0.00295 -0.00010 0.00000 -0.00241 -0.00242 -0.00537 D3 0.02226 -0.00008 -0.00006 -0.00304 -0.00309 0.01917 D4 -3.12279 -0.00017 -0.00006 -0.00588 -0.00593 -3.12872 D5 2.01215 0.00010 -0.00021 0.01759 0.01738 2.02953 D6 -0.11825 -0.00005 -0.00001 0.01401 0.01400 -0.10425 D7 -2.17108 0.00035 -0.00028 0.02052 0.02024 -2.15084 D8 -1.10846 0.00005 -0.00026 0.01434 0.01408 -1.09437 D9 3.04433 -0.00011 -0.00006 0.01077 0.01070 3.05503 D10 0.99150 0.00030 -0.00033 0.01728 0.01694 1.00844 D11 -1.02264 0.00005 -0.00011 0.00149 0.00139 -1.02126 D12 1.00920 -0.00022 0.00013 -0.00403 -0.00390 1.00530 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10974 0.00026 -0.00024 0.00552 0.00529 1.11503 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.00920 0.00022 -0.00013 0.00403 0.00390 -1.00530 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10974 -0.00026 0.00024 -0.00552 -0.00529 -1.11503 D19 1.02264 -0.00005 0.00011 -0.00149 -0.00139 1.02126 D20 -2.01215 -0.00010 0.00021 -0.01759 -0.01738 -2.02953 D21 1.10846 -0.00005 0.00026 -0.01434 -0.01408 1.09437 D22 2.17108 -0.00035 0.00028 -0.02052 -0.02024 2.15084 D23 -0.99150 -0.00030 0.00033 -0.01728 -0.01694 -1.00844 D24 0.11825 0.00005 0.00001 -0.01401 -0.01400 0.10425 D25 -3.04433 0.00011 0.00006 -0.01077 -0.01070 -3.05503 D26 3.12279 0.00017 0.00006 0.00588 0.00593 3.12872 D27 -0.02226 0.00008 0.00006 0.00304 0.00309 -0.01917 D28 0.00295 0.00010 0.00000 0.00241 0.00242 0.00537 D29 3.14109 0.00001 0.00000 -0.00043 -0.00042 3.14067 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.023694 0.001800 NO RMS Displacement 0.008838 0.001200 NO Predicted change in Energy=-5.050848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567122 1.074747 -0.381472 2 6 0 2.760966 1.153601 0.207604 3 1 0 1.177476 1.946870 -0.910622 4 1 0 3.189505 0.309436 0.745403 5 1 0 3.360647 2.059802 0.172468 6 6 0 0.669832 -0.133365 -0.366534 7 6 0 -0.669832 0.133365 0.366534 8 1 0 1.188023 -0.975799 0.109933 9 1 0 0.440620 -0.441398 -1.396490 10 1 0 -0.440620 0.441398 1.396490 11 1 0 -1.188023 0.975799 -0.109933 12 6 0 -1.567122 -1.074747 0.381472 13 6 0 -2.760966 -1.153601 -0.207604 14 1 0 -1.177476 -1.946870 0.910622 15 1 0 -3.360647 -2.059802 -0.172468 16 1 0 -3.189505 -0.309436 -0.745403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333601 0.000000 3 H 1.091981 2.094551 0.000000 4 H 2.118414 1.088802 3.077641 0.000000 5 H 2.119886 1.087223 2.439687 1.849683 0.000000 6 C 1.504955 2.521658 2.209325 2.789486 3.512975 7 C 2.539621 3.582808 2.886602 3.881884 4.471418 8 H 2.142413 2.649157 3.095745 2.462028 3.733508 9 H 2.144286 3.240546 2.546144 3.564804 4.152612 10 H 2.755596 3.488673 3.194910 3.690412 4.308956 11 H 2.770261 3.965723 2.679491 4.509811 4.684572 12 C 3.876324 4.871150 4.281646 4.967284 5.843971 13 C 4.871150 5.998942 5.061470 6.201355 6.924201 14 H 4.281646 5.061470 4.901423 4.918205 6.098595 15 H 5.843971 6.924201 6.098595 7.025687 7.890876 16 H 4.967284 6.201355 4.918205 6.580067 7.025687 6 7 8 9 10 6 C 0.000000 7 C 1.550237 0.000000 8 H 1.097833 2.178925 0.000000 9 H 1.099196 2.161414 1.764514 0.000000 10 H 2.161414 1.099196 2.513196 3.058865 0.000000 11 H 2.178925 1.097833 3.082641 2.513196 1.764514 12 C 2.539621 1.504955 2.770261 2.755596 2.144286 13 C 3.582808 2.521658 3.965723 3.488673 3.240546 14 H 2.886602 2.209325 2.679491 3.194910 2.546144 15 H 4.471418 3.512975 4.684572 4.308956 4.152612 16 H 3.881884 2.789486 4.509811 3.690412 3.564804 11 12 13 14 15 11 H 0.000000 12 C 2.142413 0.000000 13 C 2.649157 1.333601 0.000000 14 H 3.095745 1.091981 2.094551 0.000000 15 H 3.733508 2.119886 1.087223 2.439687 0.000000 16 H 2.462028 2.118414 1.088802 3.077641 1.849683 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567122 1.074747 -0.381472 2 6 0 2.760966 1.153601 0.207604 3 1 0 1.177476 1.946870 -0.910622 4 1 0 3.189505 0.309436 0.745403 5 1 0 3.360647 2.059802 0.172468 6 6 0 0.669832 -0.133365 -0.366534 7 6 0 -0.669832 0.133365 0.366534 8 1 0 1.188023 -0.975799 0.109933 9 1 0 0.440620 -0.441398 -1.396490 10 1 0 -0.440620 0.441398 1.396490 11 1 0 -1.188023 0.975799 -0.109933 12 6 0 -1.567122 -1.074747 0.381472 13 6 0 -2.760966 -1.153601 -0.207604 14 1 0 -1.177476 -1.946870 0.910622 15 1 0 -3.360647 -2.059802 -0.172468 16 1 0 -3.189505 -0.309436 -0.745403 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0003231 1.3411398 1.3223182 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5704579578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611674174 A.U. after 9 cycles Convg = 0.7178D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116929 -0.000438230 -0.000011676 2 6 0.000253423 0.000106976 -0.000137395 3 1 0.000115203 0.000024832 0.000225637 4 1 -0.000143220 0.000142285 -0.000050408 5 1 -0.000171348 -0.000181856 -0.000061600 6 6 -0.000286837 0.000916287 0.000551955 7 6 0.000286837 -0.000916287 -0.000551955 8 1 -0.000002108 -0.000040451 -0.000089759 9 1 0.000148927 -0.000210673 -0.000077482 10 1 -0.000148927 0.000210673 0.000077482 11 1 0.000002108 0.000040451 0.000089759 12 6 0.000116929 0.000438230 0.000011676 13 6 -0.000253423 -0.000106976 0.000137395 14 1 -0.000115203 -0.000024832 -0.000225637 15 1 0.000171348 0.000181856 0.000061600 16 1 0.000143220 -0.000142285 0.000050408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916287 RMS 0.000272603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000402083 RMS 0.000140976 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.69D-05 DEPred=-5.05D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 5.94D-02 DXNew= 5.6390D-01 1.7809D-01 Trust test= 1.33D+00 RLast= 5.94D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00471 0.00649 0.01704 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04060 Eigenvalues --- 0.04061 0.04995 0.05406 0.09169 0.09289 Eigenvalues --- 0.12812 0.12881 0.15564 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21275 0.21947 Eigenvalues --- 0.22000 0.22031 0.27160 0.31465 0.31850 Eigenvalues --- 0.35061 0.35335 0.35428 0.35479 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36810 0.37330 Eigenvalues --- 0.62907 0.681991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69987431D-06. DIIS coeffs: 1.51051 -0.51051 Iteration 1 RMS(Cart)= 0.01153948 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00006669 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52014 -0.00016 -0.00120 0.00087 -0.00033 2.51981 R2 2.06354 -0.00013 0.00030 -0.00043 -0.00013 2.06341 R3 2.84395 -0.00031 -0.00295 0.00053 -0.00242 2.84153 R4 2.05754 -0.00019 -0.00013 -0.00039 -0.00052 2.05702 R5 2.05455 -0.00024 -0.00042 -0.00040 -0.00082 2.05373 R6 2.92952 -0.00040 -0.00279 -0.00028 -0.00307 2.92645 R7 2.07460 -0.00001 0.00086 -0.00037 0.00049 2.07509 R8 2.07718 0.00010 0.00106 -0.00003 0.00103 2.07821 R9 2.07718 0.00010 0.00106 -0.00003 0.00103 2.07821 R10 2.07460 -0.00001 0.00086 -0.00037 0.00049 2.07509 R11 2.84395 -0.00031 -0.00295 0.00053 -0.00242 2.84153 R12 2.52014 -0.00016 -0.00120 0.00087 -0.00033 2.51981 R13 2.06354 -0.00013 0.00030 -0.00043 -0.00013 2.06341 R14 2.05455 -0.00024 -0.00042 -0.00040 -0.00082 2.05373 R15 2.05754 -0.00019 -0.00013 -0.00039 -0.00052 2.05702 A1 2.07859 -0.00024 -0.00244 -0.00045 -0.00289 2.07570 A2 2.18563 0.00015 0.00010 0.00108 0.00118 2.18681 A3 2.01883 0.00009 0.00237 -0.00063 0.00174 2.02057 A4 2.12313 -0.00002 -0.00080 0.00038 -0.00042 2.12272 A5 2.12796 -0.00007 -0.00058 -0.00020 -0.00078 2.12718 A6 2.03208 0.00008 0.00137 -0.00017 0.00120 2.03328 A7 1.96255 0.00033 0.00157 0.00213 0.00369 1.96624 A8 1.91653 -0.00012 0.00064 -0.00106 -0.00043 1.91610 A9 1.91770 -0.00010 -0.00059 -0.00009 -0.00069 1.91702 A10 1.91208 -0.00003 0.00015 0.00041 0.00056 1.91264 A11 1.88715 -0.00004 0.00065 -0.00018 0.00047 1.88762 A12 1.86508 -0.00006 -0.00264 -0.00136 -0.00400 1.86108 A13 1.88715 -0.00004 0.00065 -0.00018 0.00047 1.88762 A14 1.91208 -0.00003 0.00015 0.00041 0.00056 1.91264 A15 1.96255 0.00033 0.00157 0.00213 0.00369 1.96624 A16 1.86508 -0.00006 -0.00264 -0.00136 -0.00400 1.86108 A17 1.91770 -0.00010 -0.00059 -0.00009 -0.00069 1.91702 A18 1.91653 -0.00012 0.00064 -0.00106 -0.00043 1.91610 A19 2.18563 0.00015 0.00010 0.00108 0.00118 2.18681 A20 2.01883 0.00009 0.00237 -0.00063 0.00174 2.02057 A21 2.07859 -0.00024 -0.00244 -0.00045 -0.00289 2.07570 A22 2.12796 -0.00007 -0.00058 -0.00020 -0.00078 2.12718 A23 2.12313 -0.00002 -0.00080 0.00038 -0.00042 2.12272 A24 2.03208 0.00008 0.00137 -0.00017 0.00120 2.03328 D1 -3.14067 -0.00005 0.00021 -0.00211 -0.00190 3.14062 D2 -0.00537 -0.00002 -0.00123 0.00029 -0.00095 -0.00631 D3 0.01917 -0.00007 -0.00158 -0.00237 -0.00395 0.01522 D4 -3.12872 -0.00004 -0.00303 0.00003 -0.00299 -3.13171 D5 2.02953 0.00009 0.00887 0.01284 0.02171 2.05124 D6 -0.10425 -0.00002 0.00715 0.01161 0.01876 -0.08549 D7 -2.15084 0.00019 0.01033 0.01395 0.02428 -2.12656 D8 -1.09437 0.00007 0.00719 0.01258 0.01977 -1.07461 D9 3.05503 -0.00003 0.00546 0.01135 0.01681 3.07185 D10 1.00844 0.00017 0.00865 0.01369 0.02234 1.03078 D11 -1.02126 0.00006 0.00071 0.00111 0.00182 -1.01944 D12 1.00530 -0.00006 -0.00199 -0.00039 -0.00238 1.00292 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11503 0.00011 0.00270 0.00150 0.00420 1.11923 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00530 0.00006 0.00199 0.00039 0.00238 -1.00292 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11503 -0.00011 -0.00270 -0.00150 -0.00420 -1.11923 D19 1.02126 -0.00006 -0.00071 -0.00111 -0.00182 1.01944 D20 -2.02953 -0.00009 -0.00887 -0.01284 -0.02171 -2.05124 D21 1.09437 -0.00007 -0.00719 -0.01258 -0.01977 1.07461 D22 2.15084 -0.00019 -0.01033 -0.01395 -0.02428 2.12656 D23 -1.00844 -0.00017 -0.00865 -0.01369 -0.02234 -1.03078 D24 0.10425 0.00002 -0.00715 -0.01161 -0.01876 0.08549 D25 -3.05503 0.00003 -0.00546 -0.01135 -0.01681 -3.07185 D26 3.12872 0.00004 0.00303 -0.00003 0.00299 3.13171 D27 -0.01917 0.00007 0.00158 0.00237 0.00395 -0.01522 D28 0.00537 0.00002 0.00123 -0.00029 0.00095 0.00631 D29 3.14067 0.00005 -0.00021 0.00211 0.00190 -3.14062 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030435 0.001800 NO RMS Displacement 0.011532 0.001200 NO Predicted change in Energy=-1.671567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568269 1.076230 -0.373994 2 6 0 2.767416 1.153615 0.204001 3 1 0 1.175318 1.951968 -0.894516 4 1 0 3.200716 0.307907 0.734963 5 1 0 3.365298 2.060382 0.166291 6 6 0 0.673081 -0.131850 -0.359343 7 6 0 -0.673081 0.131850 0.359343 8 1 0 1.189970 -0.971630 0.123770 9 1 0 0.455144 -0.447360 -1.390063 10 1 0 -0.455144 0.447360 1.390063 11 1 0 -1.189970 0.971630 -0.123770 12 6 0 -1.568269 -1.076230 0.373994 13 6 0 -2.767416 -1.153615 -0.204001 14 1 0 -1.175318 -1.951968 0.894516 15 1 0 -3.365298 -2.060382 -0.166291 16 1 0 -3.200716 -0.307907 -0.734963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 H 1.091911 2.092578 0.000000 4 H 2.117780 1.088527 3.075772 0.000000 5 H 2.118909 1.086789 2.435791 1.849768 0.000000 6 C 1.503674 2.521114 2.209287 2.789235 3.511439 7 C 2.540331 3.592374 2.881244 3.895945 4.479398 8 H 2.141170 2.647912 3.095891 2.460461 3.731883 9 H 2.143076 3.232765 2.553624 3.553074 4.144877 10 H 2.757095 3.505770 3.184581 3.716707 4.323798 11 H 2.771540 3.975104 2.673893 4.522839 4.692546 12 C 3.876911 4.878449 4.278594 4.978890 5.849919 13 C 4.878449 6.010336 5.066222 6.215810 6.933763 14 H 4.278594 5.066222 4.895594 4.927694 6.102987 15 H 5.849919 6.933763 6.102987 7.038010 7.898875 16 H 4.978890 6.215810 4.927694 6.596835 7.038010 6 7 8 9 10 6 C 0.000000 7 C 1.548612 0.000000 8 H 1.098091 2.178101 0.000000 9 H 1.099740 2.160740 1.762532 0.000000 10 H 2.160740 1.099740 2.514644 3.059126 0.000000 11 H 2.178101 1.098091 3.082475 2.514644 1.762532 12 C 2.540331 1.503674 2.771540 2.757095 2.143076 13 C 3.592374 2.521114 3.975104 3.505770 3.232765 14 H 2.881244 2.209287 2.673893 3.184581 2.553624 15 H 4.479398 3.511439 4.692546 4.323798 4.144877 16 H 3.895945 2.789235 4.522839 3.716707 3.553074 11 12 13 14 15 11 H 0.000000 12 C 2.141170 0.000000 13 C 2.647912 1.333425 0.000000 14 H 3.095891 1.091911 2.092578 0.000000 15 H 3.731883 2.118909 1.086789 2.435791 0.000000 16 H 2.460461 2.117780 1.088527 3.075772 1.849768 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568269 1.076230 -0.373994 2 6 0 2.767416 1.153615 0.204001 3 1 0 1.175318 1.951968 -0.894516 4 1 0 3.200716 0.307907 0.734963 5 1 0 3.365298 2.060382 0.166291 6 6 0 0.673081 -0.131850 -0.359343 7 6 0 -0.673081 0.131850 0.359343 8 1 0 1.189970 -0.971630 0.123770 9 1 0 0.455144 -0.447360 -1.390063 10 1 0 -0.455144 0.447360 1.390063 11 1 0 -1.189970 0.971630 -0.123770 12 6 0 -1.568269 -1.076230 0.373994 13 6 0 -2.767416 -1.153615 -0.204001 14 1 0 -1.175318 -1.951968 0.894516 15 1 0 -3.365298 -2.060382 -0.166291 16 1 0 -3.200716 -0.307907 -0.734963 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1666163 1.3376184 1.3179663 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5501578987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611693861 A.U. after 10 cycles Convg = 0.2414D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048162 0.000343761 -0.000003528 2 6 0.000101530 -0.000136568 0.000014965 3 1 -0.000098956 -0.000063428 0.000033380 4 1 0.000038999 0.000036948 0.000023911 5 1 0.000038614 0.000007921 -0.000017498 6 6 -0.000155598 -0.000427782 -0.000110480 7 6 0.000155598 0.000427782 0.000110480 8 1 -0.000019620 0.000098952 0.000035019 9 1 0.000049666 0.000049700 0.000040383 10 1 -0.000049666 -0.000049700 -0.000040383 11 1 0.000019620 -0.000098952 -0.000035019 12 6 -0.000048162 -0.000343761 0.000003528 13 6 -0.000101530 0.000136568 -0.000014965 14 1 0.000098956 0.000063428 -0.000033380 15 1 -0.000038614 -0.000007921 0.000017498 16 1 -0.000038999 -0.000036948 -0.000023911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427782 RMS 0.000130275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227653 RMS 0.000064355 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.67D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.6390D-01 2.2045D-01 Trust test= 1.18D+00 RLast= 7.35D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00319 0.00649 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04029 Eigenvalues --- 0.04032 0.05394 0.05431 0.09187 0.09332 Eigenvalues --- 0.12840 0.12909 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16916 0.21800 0.21943 Eigenvalues --- 0.22000 0.22038 0.27208 0.31465 0.33668 Eigenvalues --- 0.35290 0.35335 0.35428 0.35809 0.36369 Eigenvalues --- 0.36532 0.36649 0.36755 0.36810 0.37481 Eigenvalues --- 0.62907 0.696611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.19838194D-07. DIIS coeffs: 1.37179 -0.49842 0.12663 Iteration 1 RMS(Cart)= 0.00624613 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.64D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51981 0.00017 0.00017 -0.00004 0.00014 2.51994 R2 2.06341 -0.00003 -0.00012 0.00008 -0.00004 2.06337 R3 2.84153 0.00023 -0.00017 0.00035 0.00018 2.84171 R4 2.05702 0.00000 -0.00016 0.00012 -0.00004 2.05698 R5 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R6 2.92645 0.00001 -0.00045 -0.00034 -0.00079 2.92566 R7 2.07509 -0.00007 -0.00003 0.00001 -0.00003 2.07507 R8 2.07821 -0.00006 0.00012 -0.00003 0.00009 2.07830 R9 2.07821 -0.00006 0.00012 -0.00003 0.00009 2.07830 R10 2.07509 -0.00007 -0.00003 0.00001 -0.00003 2.07507 R11 2.84153 0.00023 -0.00017 0.00035 0.00018 2.84171 R12 2.51981 0.00017 0.00017 -0.00004 0.00014 2.51994 R13 2.06341 -0.00003 -0.00012 0.00008 -0.00004 2.06337 R14 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05702 0.00000 -0.00016 0.00012 -0.00004 2.05698 A1 2.07570 0.00011 -0.00047 0.00067 0.00020 2.07591 A2 2.18681 0.00000 0.00041 -0.00030 0.00011 2.18692 A3 2.02057 -0.00011 0.00006 -0.00035 -0.00029 2.02028 A4 2.12272 0.00007 0.00004 0.00032 0.00037 2.12308 A5 2.12718 -0.00002 -0.00015 -0.00017 -0.00032 2.12686 A6 2.03328 -0.00005 0.00011 -0.00015 -0.00005 2.03323 A7 1.96624 -0.00004 0.00098 -0.00077 0.00021 1.96645 A8 1.91610 -0.00001 -0.00032 0.00008 -0.00024 1.91586 A9 1.91702 -0.00001 -0.00011 -0.00045 -0.00056 1.91645 A10 1.91264 0.00002 0.00017 0.00013 0.00030 1.91294 A11 1.88762 0.00003 0.00001 0.00041 0.00042 1.88804 A12 1.86108 0.00002 -0.00083 0.00069 -0.00014 1.86093 A13 1.88762 0.00003 0.00001 0.00041 0.00042 1.88804 A14 1.91264 0.00002 0.00017 0.00013 0.00030 1.91294 A15 1.96624 -0.00004 0.00098 -0.00077 0.00021 1.96645 A16 1.86108 0.00002 -0.00083 0.00069 -0.00014 1.86093 A17 1.91702 -0.00001 -0.00011 -0.00045 -0.00056 1.91645 A18 1.91610 -0.00001 -0.00032 0.00008 -0.00024 1.91586 A19 2.18681 0.00000 0.00041 -0.00030 0.00011 2.18692 A20 2.02057 -0.00011 0.00006 -0.00035 -0.00029 2.02028 A21 2.07570 0.00011 -0.00047 0.00067 0.00020 2.07591 A22 2.12718 -0.00002 -0.00015 -0.00017 -0.00032 2.12686 A23 2.12272 0.00007 0.00004 0.00032 0.00037 2.12308 A24 2.03328 -0.00005 0.00011 -0.00015 -0.00005 2.03323 D1 3.14062 0.00000 -0.00076 0.00087 0.00011 3.14073 D2 -0.00631 -0.00001 -0.00005 -0.00035 -0.00039 -0.00670 D3 0.01522 -0.00003 -0.00108 -0.00111 -0.00219 0.01303 D4 -3.13171 -0.00003 -0.00036 -0.00233 -0.00269 -3.13440 D5 2.05124 0.00005 0.00587 0.00639 0.01226 2.06350 D6 -0.08549 0.00006 0.00520 0.00670 0.01190 -0.07359 D7 -2.12656 0.00004 0.00647 0.00608 0.01254 -2.11402 D8 -1.07461 0.00003 0.00557 0.00445 0.01002 -1.06459 D9 3.07185 0.00003 0.00490 0.00476 0.00966 3.08150 D10 1.03078 0.00002 0.00616 0.00414 0.01030 1.04108 D11 -1.01944 -0.00003 0.00050 -0.00078 -0.00028 -1.01972 D12 1.00292 0.00002 -0.00039 0.00033 -0.00006 1.00286 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11923 -0.00005 0.00089 -0.00112 -0.00022 1.11901 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00292 -0.00002 0.00039 -0.00033 0.00006 -1.00286 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11923 0.00005 -0.00089 0.00112 0.00022 -1.11901 D19 1.01944 0.00003 -0.00050 0.00078 0.00028 1.01972 D20 -2.05124 -0.00005 -0.00587 -0.00639 -0.01226 -2.06350 D21 1.07461 -0.00003 -0.00557 -0.00445 -0.01002 1.06459 D22 2.12656 -0.00004 -0.00647 -0.00608 -0.01254 2.11402 D23 -1.03078 -0.00002 -0.00616 -0.00414 -0.01030 -1.04108 D24 0.08549 -0.00006 -0.00520 -0.00670 -0.01190 0.07359 D25 -3.07185 -0.00003 -0.00490 -0.00476 -0.00966 -3.08150 D26 3.13171 0.00003 0.00036 0.00233 0.00269 3.13440 D27 -0.01522 0.00003 0.00108 0.00111 0.00219 -0.01303 D28 0.00631 0.00001 0.00005 0.00035 0.00039 0.00670 D29 -3.14062 0.00000 0.00076 -0.00087 -0.00011 -3.14073 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015800 0.001800 NO RMS Displacement 0.006244 0.001200 NO Predicted change in Energy=-2.527090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568629 1.077317 -0.369641 2 6 0 2.770763 1.153593 0.202434 3 1 0 1.172692 1.954057 -0.886155 4 1 0 3.207279 0.306939 0.729194 5 1 0 3.368180 2.060593 0.163289 6 6 0 0.674766 -0.131872 -0.355708 7 6 0 -0.674766 0.131872 0.355708 8 1 0 1.190744 -0.969595 0.131898 9 1 0 0.462576 -0.450299 -1.386781 10 1 0 -0.462576 0.450299 1.386781 11 1 0 -1.190744 0.969595 -0.131898 12 6 0 -1.568629 -1.077317 0.369641 13 6 0 -2.770763 -1.153593 -0.202434 14 1 0 -1.172692 -1.954057 0.886155 15 1 0 -3.368180 -2.060593 -0.163289 16 1 0 -3.207279 -0.306939 -0.729194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333497 0.000000 3 H 1.091891 2.092750 0.000000 4 H 2.118041 1.088506 3.076019 0.000000 5 H 2.118780 1.086779 2.435744 1.849714 0.000000 6 C 1.503770 2.521338 2.209163 2.789837 3.511515 7 C 2.540240 3.597092 2.876749 3.903897 4.483570 8 H 2.141072 2.647520 3.095884 2.460227 3.731521 9 H 2.142787 3.228901 2.556525 3.547415 4.141235 10 H 2.757528 3.514510 3.178305 3.731060 4.331820 11 H 2.771690 3.979845 2.669063 4.530254 4.696935 12 C 3.877031 4.882134 4.275640 4.985452 5.853302 13 C 4.882134 6.016272 5.067129 6.223991 6.939118 14 H 4.275640 5.067129 4.890324 4.931621 6.104053 15 H 5.853302 6.939118 6.104053 7.045452 7.903756 16 H 4.985452 6.223991 4.931621 6.606837 7.045452 6 7 8 9 10 6 C 0.000000 7 C 1.548195 0.000000 8 H 1.098077 2.177945 0.000000 9 H 1.099787 2.160726 1.762464 0.000000 10 H 2.160726 1.099787 2.514815 3.059350 0.000000 11 H 2.177945 1.098077 3.082455 2.514815 1.762464 12 C 2.540240 1.503770 2.771690 2.757528 2.142787 13 C 3.597092 2.521338 3.979845 3.514510 3.228901 14 H 2.876749 2.209163 2.669063 3.178305 2.556525 15 H 4.483570 3.511515 4.696935 4.331820 4.141235 16 H 3.903897 2.789837 4.530254 3.731060 3.547415 11 12 13 14 15 11 H 0.000000 12 C 2.141072 0.000000 13 C 2.647520 1.333497 0.000000 14 H 3.095884 1.091891 2.092750 0.000000 15 H 3.731521 2.118780 1.086779 2.435744 0.000000 16 H 2.460227 2.118041 1.088506 3.076019 1.849714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568629 1.077317 -0.369641 2 6 0 2.770763 1.153593 0.202434 3 1 0 1.172692 1.954057 -0.886155 4 1 0 3.207279 0.306939 0.729194 5 1 0 3.368180 2.060593 0.163289 6 6 0 0.674766 -0.131872 -0.355708 7 6 0 -0.674766 0.131872 0.355708 8 1 0 1.190744 -0.969595 0.131898 9 1 0 0.462576 -0.450299 -1.386781 10 1 0 -0.462576 0.450299 1.386781 11 1 0 -1.190744 0.969595 -0.131898 12 6 0 -1.568629 -1.077317 0.369641 13 6 0 -2.770763 -1.153593 -0.202434 14 1 0 -1.172692 -1.954057 0.886155 15 1 0 -3.368180 -2.060593 -0.163289 16 1 0 -3.207279 -0.306939 -0.729194 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2421981 1.3358528 1.3157061 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5166265283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. SCF Done: E(RB3LYP) = -234.611697650 A.U. after 8 cycles Convg = 0.5057D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146119 0.000226747 -0.000025134 2 6 0.000003346 -0.000078266 -0.000033930 3 1 -0.000073726 -0.000041996 0.000017394 4 1 0.000021283 0.000017368 0.000017380 5 1 0.000036235 0.000025403 0.000023848 6 6 -0.000047860 -0.000328255 -0.000103091 7 6 0.000047860 0.000328255 0.000103091 8 1 -0.000015885 0.000074498 0.000021566 9 1 0.000011052 0.000054159 0.000038100 10 1 -0.000011052 -0.000054159 -0.000038100 11 1 0.000015885 -0.000074498 -0.000021566 12 6 -0.000146119 -0.000226747 0.000025134 13 6 -0.000003346 0.000078266 0.000033930 14 1 0.000073726 0.000041996 -0.000017394 15 1 -0.000036235 -0.000025403 -0.000023848 16 1 -0.000021283 -0.000017368 -0.000017380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328255 RMS 0.000096440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198241 RMS 0.000047213 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.79D-06 DEPred=-2.53D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 5.6390D-01 1.1715D-01 Trust test= 1.50D+00 RLast= 3.91D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03143 0.03198 0.03198 0.03295 0.04027 Eigenvalues --- 0.04030 0.05342 0.05393 0.09194 0.09335 Eigenvalues --- 0.12842 0.12907 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16196 0.21770 0.21943 Eigenvalues --- 0.22000 0.22068 0.27528 0.31465 0.32588 Eigenvalues --- 0.35124 0.35335 0.35428 0.35456 0.36369 Eigenvalues --- 0.36419 0.36649 0.36709 0.36810 0.37803 Eigenvalues --- 0.62907 0.685661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.39388511D-07. DIIS coeffs: 1.50601 -0.45808 -0.15913 0.11120 Iteration 1 RMS(Cart)= 0.00313757 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 2.92D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51994 0.00006 0.00032 -0.00028 0.00003 2.51998 R2 2.06337 -0.00002 -0.00009 0.00003 -0.00006 2.06331 R3 2.84171 0.00020 0.00062 0.00013 0.00075 2.84246 R4 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 R5 2.05372 0.00004 0.00004 0.00007 0.00012 2.05383 R6 2.92566 0.00010 0.00006 0.00009 0.00016 2.92582 R7 2.07507 -0.00005 -0.00018 0.00000 -0.00018 2.07489 R8 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R9 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R10 2.07507 -0.00005 -0.00018 0.00000 -0.00018 2.07489 R11 2.84171 0.00020 0.00062 0.00013 0.00075 2.84246 R12 2.51994 0.00006 0.00032 -0.00028 0.00003 2.51998 R13 2.06337 -0.00002 -0.00009 0.00003 -0.00006 2.06331 R14 2.05372 0.00004 0.00004 0.00007 0.00012 2.05383 R15 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 A1 2.07591 0.00008 0.00050 0.00014 0.00063 2.07654 A2 2.18692 0.00000 0.00009 -0.00011 -0.00001 2.18691 A3 2.02028 -0.00008 -0.00058 -0.00004 -0.00062 2.01966 A4 2.12308 0.00002 0.00034 -0.00013 0.00021 2.12330 A5 2.12686 0.00002 -0.00007 0.00014 0.00007 2.12693 A6 2.03323 -0.00004 -0.00027 -0.00002 -0.00028 2.03295 A7 1.96645 -0.00001 -0.00006 -0.00010 -0.00016 1.96630 A8 1.91586 -0.00001 -0.00028 0.00006 -0.00022 1.91564 A9 1.91645 -0.00001 -0.00019 -0.00023 -0.00042 1.91603 A10 1.91294 0.00001 0.00015 -0.00003 0.00012 1.91306 A11 1.88804 0.00000 0.00009 0.00007 0.00016 1.88820 A12 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 A13 1.88804 0.00000 0.00009 0.00007 0.00016 1.88820 A14 1.91294 0.00001 0.00015 -0.00003 0.00012 1.91306 A15 1.96645 -0.00001 -0.00006 -0.00010 -0.00016 1.96630 A16 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 A17 1.91645 -0.00001 -0.00019 -0.00023 -0.00042 1.91603 A18 1.91586 -0.00001 -0.00028 0.00006 -0.00022 1.91564 A19 2.18692 0.00000 0.00009 -0.00011 -0.00001 2.18691 A20 2.02028 -0.00008 -0.00058 -0.00004 -0.00062 2.01966 A21 2.07591 0.00008 0.00050 0.00014 0.00063 2.07654 A22 2.12686 0.00002 -0.00007 0.00014 0.00007 2.12693 A23 2.12308 0.00002 0.00034 -0.00013 0.00021 2.12330 A24 2.03323 -0.00004 -0.00027 -0.00002 -0.00028 2.03295 D1 3.14073 -0.00002 -0.00008 -0.00075 -0.00083 3.13989 D2 -0.00670 0.00001 0.00003 0.00007 0.00009 -0.00661 D3 0.01303 -0.00001 -0.00095 0.00019 -0.00077 0.01226 D4 -3.13440 0.00002 -0.00085 0.00101 0.00016 -3.13424 D5 2.06350 0.00001 0.00531 0.00051 0.00582 2.06932 D6 -0.07359 0.00002 0.00536 0.00057 0.00593 -0.06766 D7 -2.11402 0.00000 0.00526 0.00037 0.00563 -2.10839 D8 -1.06459 0.00002 0.00445 0.00142 0.00587 -1.05872 D9 3.08150 0.00003 0.00450 0.00148 0.00599 3.08749 D10 1.04108 0.00001 0.00440 0.00128 0.00568 1.04676 D11 -1.01972 -0.00002 -0.00021 -0.00031 -0.00052 -1.02024 D12 1.00286 0.00002 0.00029 0.00001 0.00030 1.00316 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11901 -0.00003 -0.00050 -0.00032 -0.00082 1.11819 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00286 -0.00002 -0.00029 -0.00001 -0.00030 -1.00316 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11901 0.00003 0.00050 0.00032 0.00082 -1.11819 D19 1.01972 0.00002 0.00021 0.00031 0.00052 1.02024 D20 -2.06350 -0.00001 -0.00531 -0.00051 -0.00582 -2.06932 D21 1.06459 -0.00002 -0.00445 -0.00142 -0.00587 1.05872 D22 2.11402 0.00000 -0.00526 -0.00037 -0.00563 2.10839 D23 -1.04108 -0.00001 -0.00440 -0.00128 -0.00568 -1.04676 D24 0.07359 -0.00002 -0.00536 -0.00057 -0.00593 0.06766 D25 -3.08150 -0.00003 -0.00450 -0.00148 -0.00599 -3.08749 D26 3.13440 -0.00002 0.00085 -0.00101 -0.00016 3.13424 D27 -0.01303 0.00001 0.00095 -0.00019 0.00077 -0.01226 D28 0.00670 -0.00001 -0.00003 -0.00007 -0.00009 0.00661 D29 -3.14073 0.00002 0.00008 0.00075 0.00083 -3.13989 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.008102 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-7.739280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569122 1.077743 -0.367931 2 6 0 2.772630 1.153521 0.201353 3 1 0 1.170937 1.954891 -0.881948 4 1 0 3.210707 0.306452 0.726135 5 1 0 3.369562 2.060931 0.162582 6 6 0 0.675629 -0.132212 -0.354028 7 6 0 -0.675629 0.132212 0.354028 8 1 0 1.191058 -0.968628 0.136185 9 1 0 0.466025 -0.451935 -1.385144 10 1 0 -0.466025 0.451935 1.385144 11 1 0 -1.191058 0.968628 -0.136185 12 6 0 -1.569122 -1.077743 0.367931 13 6 0 -2.772630 -1.153521 -0.201353 14 1 0 -1.170937 -1.954891 0.881948 15 1 0 -3.369562 -2.060931 -0.162582 16 1 0 -3.210707 -0.306452 -0.726135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333514 0.000000 3 H 1.091857 2.093121 0.000000 4 H 2.118177 1.088501 3.076352 0.000000 5 H 2.118888 1.086841 2.436440 1.849601 0.000000 6 C 1.504166 2.521700 2.209078 2.790304 3.511985 7 C 2.540504 3.599566 2.873952 3.907996 4.485552 8 H 2.141192 2.647477 3.095798 2.460254 3.731595 9 H 2.142769 3.227211 2.557912 3.544845 4.140106 10 H 2.758030 3.518874 3.174622 3.738157 4.335350 11 H 2.772040 3.982329 2.666064 4.534050 4.699111 12 C 3.877652 4.884373 4.273989 4.989095 5.855258 13 C 4.884373 6.019513 5.067263 6.228329 6.942023 14 H 4.273989 5.067263 4.886930 4.933229 6.104133 15 H 5.855258 6.942023 6.104133 7.049415 7.906407 16 H 4.989095 6.228329 4.933229 6.612056 7.049415 6 7 8 9 10 6 C 0.000000 7 C 1.548278 0.000000 8 H 1.097983 2.178033 0.000000 9 H 1.099708 2.160861 1.762693 0.000000 10 H 2.160861 1.099708 2.514722 3.059444 0.000000 11 H 2.178033 1.097983 3.082471 2.514722 1.762693 12 C 2.540504 1.504166 2.772040 2.758030 2.142769 13 C 3.599566 2.521700 3.982329 3.518874 3.227211 14 H 2.873952 2.209078 2.666064 3.174622 2.557912 15 H 4.485552 3.511985 4.699111 4.335350 4.140106 16 H 3.907996 2.790304 4.534050 3.738157 3.544845 11 12 13 14 15 11 H 0.000000 12 C 2.141192 0.000000 13 C 2.647477 1.333514 0.000000 14 H 3.095798 1.091857 2.093121 0.000000 15 H 3.731595 2.118888 1.086841 2.436440 0.000000 16 H 2.460254 2.118177 1.088501 3.076352 1.849601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569122 1.077743 -0.367931 2 6 0 2.772630 1.153521 0.201353 3 1 0 1.170937 1.954891 -0.881948 4 1 0 3.210707 0.306452 0.726135 5 1 0 3.369562 2.060931 0.162582 6 6 0 0.675629 -0.132212 -0.354028 7 6 0 -0.675629 0.132212 0.354028 8 1 0 1.191058 -0.968628 0.136185 9 1 0 0.466025 -0.451935 -1.385144 10 1 0 -0.466025 0.451935 1.385144 11 1 0 -1.191058 0.968628 -0.136185 12 6 0 -1.569122 -1.077743 0.367931 13 6 0 -2.772630 -1.153521 -0.201353 14 1 0 -1.170937 -1.954891 0.881948 15 1 0 -3.369562 -2.060931 -0.162582 16 1 0 -3.210707 -0.306452 -0.726135 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2741250 1.3348069 1.3144315 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4854005508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. SCF Done: E(RB3LYP) = -234.611698534 A.U. after 7 cycles Convg = 0.7960D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013562 0.000019627 0.000028035 2 6 -0.000020424 0.000010050 -0.000002336 3 1 -0.000008727 -0.000004873 -0.000009862 4 1 0.000006333 -0.000004610 -0.000006345 5 1 0.000011191 -0.000002872 -0.000003109 6 6 -0.000000694 -0.000032942 -0.000024860 7 6 0.000000694 0.000032942 0.000024860 8 1 -0.000000967 0.000008260 -0.000000136 9 1 -0.000008848 0.000000103 0.000001528 10 1 0.000008848 -0.000000103 -0.000001528 11 1 0.000000967 -0.000008260 0.000000136 12 6 -0.000013562 -0.000019627 -0.000028035 13 6 0.000020424 -0.000010050 0.000002336 14 1 0.000008727 0.000004873 0.000009862 15 1 -0.000011191 0.000002872 0.000003109 16 1 -0.000006333 0.000004610 0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032942 RMS 0.000013188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015808 RMS 0.000006564 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.84D-07 DEPred=-7.74D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.04D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00229 0.00230 0.00649 0.01705 0.01763 Eigenvalues --- 0.03142 0.03198 0.03198 0.03336 0.04030 Eigenvalues --- 0.04033 0.04860 0.05393 0.09214 0.09334 Eigenvalues --- 0.12840 0.12931 0.14614 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16098 0.21594 0.21944 Eigenvalues --- 0.22000 0.22049 0.27250 0.30197 0.31465 Eigenvalues --- 0.35059 0.35335 0.35420 0.35428 0.36369 Eigenvalues --- 0.36425 0.36649 0.36711 0.36810 0.37868 Eigenvalues --- 0.62907 0.680961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90457 0.19857 -0.13775 0.03095 0.00365 Iteration 1 RMS(Cart)= 0.00008107 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R3 2.84246 0.00001 0.00005 0.00002 0.00007 2.84253 R4 2.05697 0.00000 0.00002 0.00000 0.00001 2.05698 R5 2.05383 0.00000 0.00002 -0.00001 0.00001 2.05384 R6 2.92582 0.00000 0.00003 0.00000 0.00003 2.92585 R7 2.07489 -0.00001 -0.00001 -0.00002 -0.00002 2.07486 R8 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07489 -0.00001 -0.00001 -0.00002 -0.00002 2.07486 R11 2.84246 0.00001 0.00005 0.00002 0.00007 2.84253 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R14 2.05383 0.00000 0.00002 -0.00001 0.00001 2.05384 R15 2.05697 0.00000 0.00002 0.00000 0.00001 2.05698 A1 2.07654 0.00001 0.00008 0.00002 0.00010 2.07663 A2 2.18691 0.00000 -0.00003 0.00002 -0.00001 2.18690 A3 2.01966 -0.00001 -0.00005 -0.00003 -0.00008 2.01958 A4 2.12330 0.00000 0.00004 -0.00007 -0.00003 2.12327 A5 2.12693 0.00001 -0.00001 0.00009 0.00008 2.12701 A6 2.03295 -0.00001 -0.00003 -0.00003 -0.00006 2.03289 A7 1.96630 -0.00002 -0.00010 0.00000 -0.00010 1.96620 A8 1.91564 0.00000 0.00001 -0.00003 -0.00003 1.91562 A9 1.91603 0.00001 0.00001 0.00007 0.00008 1.91612 A10 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A11 1.88820 0.00000 0.00001 -0.00002 -0.00002 1.88818 A12 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 A13 1.88820 0.00000 0.00001 -0.00002 -0.00002 1.88818 A14 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A15 1.96630 -0.00002 -0.00010 0.00000 -0.00010 1.96620 A16 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91603 0.00001 0.00001 0.00007 0.00008 1.91612 A18 1.91564 0.00000 0.00001 -0.00003 -0.00003 1.91562 A19 2.18691 0.00000 -0.00003 0.00002 -0.00001 2.18690 A20 2.01966 -0.00001 -0.00005 -0.00003 -0.00008 2.01958 A21 2.07654 0.00001 0.00008 0.00002 0.00010 2.07663 A22 2.12693 0.00001 -0.00001 0.00009 0.00008 2.12701 A23 2.12330 0.00000 0.00004 -0.00007 -0.00003 2.12327 A24 2.03295 -0.00001 -0.00003 -0.00003 -0.00006 2.03289 D1 3.13989 0.00001 0.00016 0.00010 0.00025 3.14015 D2 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D3 0.01226 0.00000 0.00000 0.00005 0.00004 0.01230 D4 -3.13424 -0.00001 -0.00017 -0.00004 -0.00021 -3.13445 D5 2.06932 0.00000 -0.00011 0.00004 -0.00006 2.06926 D6 -0.06766 0.00001 -0.00004 0.00008 0.00005 -0.06761 D7 -2.10839 0.00000 -0.00016 0.00007 -0.00009 -2.10848 D8 -1.05872 0.00000 -0.00026 0.00000 -0.00027 -1.05899 D9 3.08749 0.00000 -0.00020 0.00004 -0.00016 3.08733 D10 1.04676 -0.00001 -0.00031 0.00002 -0.00030 1.04646 D11 -1.02024 0.00000 -0.00005 0.00008 0.00003 -1.02021 D12 1.00316 0.00001 0.00006 0.00005 0.00012 1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11819 0.00000 -0.00011 0.00003 -0.00008 1.11811 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00316 -0.00001 -0.00006 -0.00005 -0.00012 -1.00328 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11819 0.00000 0.00011 -0.00003 0.00008 -1.11811 D19 1.02024 0.00000 0.00005 -0.00008 -0.00003 1.02021 D20 -2.06932 0.00000 0.00011 -0.00004 0.00006 -2.06926 D21 1.05872 0.00000 0.00026 0.00000 0.00027 1.05899 D22 2.10839 0.00000 0.00016 -0.00007 0.00009 2.10848 D23 -1.04676 0.00001 0.00031 -0.00002 0.00030 -1.04646 D24 0.06766 -0.00001 0.00004 -0.00008 -0.00005 0.06761 D25 -3.08749 0.00000 0.00020 -0.00004 0.00016 -3.08733 D26 3.13424 0.00001 0.00017 0.00004 0.00021 3.13445 D27 -0.01226 0.00000 0.00000 -0.00005 -0.00004 -0.01230 D28 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D29 -3.13989 -0.00001 -0.00016 -0.00010 -0.00025 -3.14015 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.626065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5483 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9769 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.3006 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7181 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.656 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.864 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4794 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.6605 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7582 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.7806 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6103 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1859 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6557 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.1859 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.6103 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6605 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6557 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7806 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7582 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.3006 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7181 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.864 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.656 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4794 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.9027 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.3787 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.7024 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -179.579 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 118.5634 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -3.8764 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -120.8016 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -60.6601 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 176.9002 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 59.9749 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.4552 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 57.4771 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0677 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -57.4771 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0677 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4552 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -118.5634 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 60.6601 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.8016 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -59.9749 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.8764 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -176.9002 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.579 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.7024 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3787 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569122 1.077743 -0.367931 2 6 0 2.772630 1.153521 0.201353 3 1 0 1.170937 1.954891 -0.881948 4 1 0 3.210707 0.306452 0.726135 5 1 0 3.369562 2.060931 0.162582 6 6 0 0.675629 -0.132212 -0.354028 7 6 0 -0.675629 0.132212 0.354028 8 1 0 1.191058 -0.968628 0.136185 9 1 0 0.466025 -0.451935 -1.385144 10 1 0 -0.466025 0.451935 1.385144 11 1 0 -1.191058 0.968628 -0.136185 12 6 0 -1.569122 -1.077743 0.367931 13 6 0 -2.772630 -1.153521 -0.201353 14 1 0 -1.170937 -1.954891 0.881948 15 1 0 -3.369562 -2.060931 -0.162582 16 1 0 -3.210707 -0.306452 -0.726135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333514 0.000000 3 H 1.091857 2.093121 0.000000 4 H 2.118177 1.088501 3.076352 0.000000 5 H 2.118888 1.086841 2.436440 1.849601 0.000000 6 C 1.504166 2.521700 2.209078 2.790304 3.511985 7 C 2.540504 3.599566 2.873952 3.907996 4.485552 8 H 2.141192 2.647477 3.095798 2.460254 3.731595 9 H 2.142769 3.227211 2.557912 3.544845 4.140106 10 H 2.758030 3.518874 3.174622 3.738157 4.335350 11 H 2.772040 3.982329 2.666064 4.534050 4.699111 12 C 3.877652 4.884373 4.273989 4.989095 5.855258 13 C 4.884373 6.019513 5.067263 6.228329 6.942023 14 H 4.273989 5.067263 4.886930 4.933229 6.104133 15 H 5.855258 6.942023 6.104133 7.049415 7.906407 16 H 4.989095 6.228329 4.933229 6.612056 7.049415 6 7 8 9 10 6 C 0.000000 7 C 1.548278 0.000000 8 H 1.097983 2.178033 0.000000 9 H 1.099708 2.160861 1.762693 0.000000 10 H 2.160861 1.099708 2.514722 3.059444 0.000000 11 H 2.178033 1.097983 3.082471 2.514722 1.762693 12 C 2.540504 1.504166 2.772040 2.758030 2.142769 13 C 3.599566 2.521700 3.982329 3.518874 3.227211 14 H 2.873952 2.209078 2.666064 3.174622 2.557912 15 H 4.485552 3.511985 4.699111 4.335350 4.140106 16 H 3.907996 2.790304 4.534050 3.738157 3.544845 11 12 13 14 15 11 H 0.000000 12 C 2.141192 0.000000 13 C 2.647477 1.333514 0.000000 14 H 3.095798 1.091857 2.093121 0.000000 15 H 3.731595 2.118888 1.086841 2.436440 0.000000 16 H 2.460254 2.118177 1.088501 3.076352 1.849601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569122 1.077743 -0.367931 2 6 0 2.772630 1.153521 0.201353 3 1 0 1.170937 1.954891 -0.881948 4 1 0 3.210707 0.306452 0.726135 5 1 0 3.369562 2.060931 0.162582 6 6 0 0.675629 -0.132212 -0.354028 7 6 0 -0.675629 0.132212 0.354028 8 1 0 1.191058 -0.968628 0.136185 9 1 0 0.466025 -0.451935 -1.385144 10 1 0 -0.466025 0.451935 1.385144 11 1 0 -1.191058 0.968628 -0.136185 12 6 0 -1.569122 -1.077743 0.367931 13 6 0 -2.772630 -1.153521 -0.201353 14 1 0 -1.170937 -1.954891 0.881948 15 1 0 -3.369562 -2.060931 -0.162582 16 1 0 -3.210707 -0.306452 -0.726135 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2741250 1.3348069 1.3144315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14705 0.15083 0.15797 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24357 0.29685 0.31246 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48796 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54844 0.58044 0.60565 0.60755 Alpha virt. eigenvalues -- 0.65082 0.66977 0.67848 0.68782 0.70379 Alpha virt. eigenvalues -- 0.74655 0.76293 0.79368 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86695 0.87554 0.90044 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93341 0.95921 0.96569 0.99384 1.10448 Alpha virt. eigenvalues -- 1.17507 1.18905 1.30470 1.30970 1.33685 Alpha virt. eigenvalues -- 1.37825 1.47354 1.48767 1.60914 1.62165 Alpha virt. eigenvalues -- 1.67723 1.71130 1.75440 1.85534 1.90204 Alpha virt. eigenvalues -- 1.91175 1.94106 1.98935 1.99924 2.01705 Alpha virt. eigenvalues -- 2.08910 2.13622 2.20154 2.23356 2.25376 Alpha virt. eigenvalues -- 2.34897 2.35733 2.41827 2.46361 2.51927 Alpha virt. eigenvalues -- 2.59870 2.61722 2.78455 2.78810 2.85135 Alpha virt. eigenvalues -- 2.93632 4.10564 4.12834 4.18607 4.32162 Alpha virt. eigenvalues -- 4.39387 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770256 0.684996 0.367111 -0.035274 -0.024696 0.388362 2 C 0.684996 5.007052 -0.047494 0.368728 0.365371 -0.032361 3 H 0.367111 -0.047494 0.610170 0.006120 -0.008204 -0.056898 4 H -0.035274 0.368728 0.006120 0.574897 -0.043776 -0.012402 5 H -0.024696 0.365371 -0.008204 -0.043776 0.568458 0.004904 6 C 0.388362 -0.032361 -0.056898 -0.012402 0.004904 5.054712 7 C -0.041072 -0.001597 -0.002107 0.000191 -0.000103 0.351898 8 H -0.037906 -0.006771 0.005399 0.007082 0.000054 0.367791 9 H -0.032376 0.000822 -0.001961 0.000154 -0.000207 0.363103 10 H 0.000502 0.001653 -0.000168 0.000066 -0.000051 -0.043996 11 H -0.002059 0.000082 0.004042 0.000020 0.000005 -0.038437 12 C 0.003959 -0.000045 0.000030 -0.000008 0.000002 -0.041072 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001597 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002107 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041072 -0.037906 -0.032376 0.000502 -0.002059 0.003959 2 C -0.001597 -0.006771 0.000822 0.001653 0.000082 -0.000045 3 H -0.002107 0.005399 -0.001961 -0.000168 0.004042 0.000030 4 H 0.000191 0.007082 0.000154 0.000066 0.000020 -0.000008 5 H -0.000103 0.000054 -0.000207 -0.000051 0.000005 0.000002 6 C 0.351898 0.367791 0.363103 -0.043996 -0.038437 -0.041072 7 C 5.054712 -0.038437 -0.043996 0.363103 0.367791 0.388362 8 H -0.038437 0.597648 -0.035499 -0.004588 0.005347 -0.002059 9 H -0.043996 -0.035499 0.596231 0.006298 -0.004588 0.000502 10 H 0.363103 -0.004588 0.006298 0.596231 -0.035499 -0.032376 11 H 0.367791 0.005347 -0.004588 -0.035499 0.597648 -0.037906 12 C 0.388362 -0.002059 0.000502 -0.032376 -0.037906 4.770256 13 C -0.032361 0.000082 0.001653 0.000822 -0.006771 0.684996 14 H -0.056898 0.004042 -0.000168 -0.001961 0.005399 0.367111 15 H 0.004904 0.000005 -0.000051 -0.000207 0.000054 -0.024696 16 H -0.012402 0.000020 0.000066 0.000154 0.007082 -0.035274 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001597 -0.002107 -0.000103 0.000191 7 C -0.032361 -0.056898 0.004904 -0.012402 8 H 0.000082 0.004042 0.000005 0.000020 9 H 0.001653 -0.000168 -0.000051 0.000066 10 H 0.000822 -0.001961 -0.000207 0.000154 11 H -0.006771 0.005399 0.000054 0.007082 12 C 0.684996 0.367111 -0.024696 -0.035274 13 C 5.007052 -0.047494 0.365371 0.368728 14 H -0.047494 0.610170 -0.008204 0.006120 15 H 0.365371 -0.008204 0.568458 -0.043776 16 H 0.368728 0.006120 -0.043776 0.574897 Mulliken atomic charges: 1 1 C -0.041782 2 C -0.340436 3 H 0.123955 4 H 0.134202 5 H 0.138243 6 C -0.301988 7 C -0.301988 8 H 0.137790 9 H 0.150017 10 H 0.150017 11 H 0.137790 12 C -0.041782 13 C -0.340436 14 H 0.123955 15 H 0.138243 16 H 0.134202 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082173 2 C -0.067991 6 C -0.014182 7 C -0.014182 12 C 0.082173 13 C -0.067991 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6086 YY= -36.7964 ZZ= -39.3147 XY= -0.1068 XZ= 1.7599 YZ= -1.5305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3687 YY= 1.4435 ZZ= -1.0748 XY= -0.1068 XZ= 1.7599 YZ= -1.5305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.8801 YYYY= -264.3088 ZZZZ= -88.0325 XXXY= -171.9693 XXXZ= 30.7397 YYYX= -172.9665 YYYZ= -1.3623 ZZZX= 1.6779 ZZZY= 5.9139 XXYY= -180.6153 XXZZ= -178.6463 YYZZ= -62.9028 XXYZ= 2.3835 YYXZ= -2.7569 ZZXY= -68.7322 N-N= 2.114854005508D+02 E-N=-9.649374311262D+02 KE= 2.322230480428D+02 Symmetry AG KE= 1.176803970640D+02 Symmetry AU KE= 1.145426509788D+02 1|1|UNPC-CH-LAPTOP-16|FOpt|RB3LYP|6-31G(d)|C6H10|SL307|09-Dec-2009|0|| # opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.5 691215998,1.0777434668,-0.3679307359|C,2.7726303932,1.1535211373,0.201 3526801|H,1.1709368556,1.9548906159,-0.8819477251|H,3.2107066886,0.306 4516404,0.726135369|H,3.3695621456,2.0609306556,0.1625815193|C,0.67562 93153,-0.1322123372,-0.3540278809|C,-0.6756293153,0.1322123372,0.35402 78809|H,1.1910584269,-0.9686283888,0.1361850119|H,0.466025324,-0.45193 49205,-1.385144072|H,-0.466025324,0.4519349205,1.385144072|H,-1.191058 4269,0.9686283888,-0.1361850119|C,-1.5691215998,-1.0777434668,0.367930 7359|C,-2.7726303932,-1.1535211373,-0.2013526801|H,-1.1709368556,-1.95 48906159,0.8819477251|H,-3.3695621456,-2.0609306556,-0.1625815193|H,-3 .2107066886,-0.3064516404,-0.726135369||Version=IA32W-G09RevA.02|State =1-AG|HF=-234.6116985|RMSD=7.960e-009|RMSF=1.319e-005|Dipole=0.,0.,0.| Quadrupole=-0.2741493,1.0732116,-0.7990623,-0.0793871,1.3084685,-1.137 8599|PG=CI [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 8 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:48:46 2009.